7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid

C20H13F3N4O2 — CID 22135510

IUPAC7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)13-6-4-11(5-7-13)15-9-17(25-10-24-15)26-14-3-1-2-12-8-16(19(28)29)27-18(12)14/h1-10,27H,(H,28,29)(H,24,25,26)
InChIKeyIWOVKXFZRUYTLS-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.09
Rot. Bonds4

About 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid

7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid (PubChem CID 22135510) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
PubChem CID22135510
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)13-6-4-11(5-7-13)15-9-17(25-10-24-15)26-14-3-1-2-12-8-16(19(28)29)27-18(12)14/h1-10,27H,(H,28,29)(H,24,25,26)
InChIKeyIWOVKXFZRUYTLS-UHFFFAOYSA-N
XLogP5.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid (CID 22135510) is 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2[nH]1.
What is the InChIKey of 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is IWOVKXFZRUYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)13-6-4-11(5-7-13)15-9-17(25-10-24-15)26-14-3-1-2-12-8-16(19(28)29)27-18(12)14/h1-10,27H,(H,28,29)(H,24,25,26).
What are the key properties of 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid?
7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).